N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 436702
• 分子式: C11H12F3N5OS
• 平均质量: 319.3060896
• 单一同位素质量: 319.07146569
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCc1snnc1C(C)C
• InChI: InChI=1S/C11H12F3N5OS/c1-5(2)9-7(21-19-18-9)4-15-10(20)6-3-8(17-16-6)11(12,13)14/h3,5H,4H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: KIZSVPBIDYKHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.363391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3554077
• LogD (pH = 7.4): 2.3122907
• Log P: 2.3559885
• 摩尔折射率: 71.6873 cm^3
• 极化性: 25.292875 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5